... | @@ -25,7 +25,7 @@ To install the `chemicalchecker` package, simply do: |
... | @@ -25,7 +25,7 @@ To install the `chemicalchecker` package, simply do: |
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Let's get started by simply fetching 2D chemical information for a molecule of interest.
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Let's get started by simply fetching 2D chemical information for a molecule of interest.
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```
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```python
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import chemicalchecker as cc
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import chemicalchecker as cc
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ik = "RZVAJINKPMORJF-UHFFFAOYSA-N"
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ik = "RZVAJINKPMORJF-UHFFFAOYSA-N"
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... | @@ -35,7 +35,7 @@ cc.get(inchikey = ik, dataset = "A1.001", type = "sign1") |
... | @@ -35,7 +35,7 @@ cc.get(inchikey = ik, dataset = "A1.001", type = "sign1") |
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To directly extract the exemplary signature, we may simply do:
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To directly extract the exemplary signature, we may simply do:
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```
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```python
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cc.get(inchikey = "ik", dataset = "A1", type = "sign1")
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cc.get(inchikey = "ik", dataset = "A1", type = "sign1")
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```
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```
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\ No newline at end of file |